methyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate

C13H20N2O4S2 — CID 63983735

IUPACmethyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC(C)CSC)c(N)c1
InChIInChI=1S/C13H20N2O4S2/c1-9(8-20-3)7-15-21(17,18)12-5-4-10(6-11(12)14)13(16)19-2/h4-6,9,15H,7-8,14H2,1-3H3
InChIKeyQBRBJBDBNBYBPQ-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.33
Rot. Bonds7

About methyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate

methyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate (PubChem CID 63983735) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is methyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate
PubChem CID63983735
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Namemethyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC(C)CSC)c(N)c1
InChIInChI=1S/C13H20N2O4S2/c1-9(8-20-3)7-15-21(17,18)12-5-4-10(6-11(12)14)13(16)19-2/h4-6,9,15H,7-8,14H2,1-3H3
InChIKeyQBRBJBDBNBYBPQ-UHFFFAOYSA-N
XLogP1.33
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzamide
CID 81471363
methyl 3-amino-4-(prop-2-ynylsulfamoyl)benzoate
CID 61111198
methyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate
CID 93081321
3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid
CID 102694397
4-amino-2-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63981376
ethyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzoate
CID 63963972
methyl 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]benzoate
CID 106165680
3-amino-4-[[(2R)-2-hydroxypropyl]sulfamoyl]benzamide
CID 107213320
4-amino-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63982011
methyl 3-amino-4-methylsulfonylbenzoate
CID 19096023
4-amino-2-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63980942
methyl 3-amino-4-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoate
CID 107213661

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate?
The IUPAC name of methyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate (CID 63983735) is methyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NCC(C)CSC)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate?
The InChIKey is QBRBJBDBNBYBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-9(8-20-3)7-15-21(17,18)12-5-4-10(6-11(12)14)13(16)19-2/h4-6,9,15H,7-8,14H2,1-3H3.
What are the key properties of methyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate?
methyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate has a molecular weight of 332.45 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate is sourced from PubChem (CID 63983735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).